4-methyl-5-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole

C13H21N3O — CID 95841783

IUPAC4-methyl-5-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole
SMILESCc1cn[nH]c1[C@H]1CCN(C2CCOCC2)C1
InChIInChI=1S/C13H21N3O/c1-10-8-14-15-13(10)11-2-5-16(9-11)12-3-6-17-7-4-12/h8,11-12H,2-7,9H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyIOFDCWMWQATEOA-NSHDSACASA-N
MW235.33 g/mol
LogP1.69
Rot. Bonds2

About 4-methyl-5-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole

4-methyl-5-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole (PubChem CID 95841783) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-methyl-5-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole.

Molecular Properties

Compound Name4-methyl-5-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole
PubChem CID95841783
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name4-methyl-5-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole
SMILESCc1cn[nH]c1[C@H]1CCN(C2CCOCC2)C1
InChIInChI=1S/C13H21N3O/c1-10-8-14-15-13(10)11-2-5-16(9-11)12-3-6-17-7-4-12/h8,11-12H,2-7,9H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyIOFDCWMWQATEOA-NSHDSACASA-N
XLogP1.69
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methylsulfonyl-5-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole
CID 124991874
1-cyclohexyl-3-(4-methyl-1H-pyrazol-5-yl)piperidine
CID 110269139
4-methyl-5-(oxan-4-yl)-1H-pyrazole
CID 144872646
4-[[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]oxan-4-ol
CID 125008735
2-(4-methyl-1H-pyrazol-5-yl)-1-(oxan-4-yl)piperidine
CID 110095176
3-(4-methyl-1H-pyrazol-5-yl)-4-(oxan-4-yl)morpholine
CID 110132489
4-methyl-2-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine
CID 124641598
1-methyl-4-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]piperidine
CID 124950620
4,6-dimethyl-2-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]pyrimidine
CID 95845236
2,4-dimethoxy-6-[3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-1,3,5-triazine
CID 110091067
5-cycloundecyl-4-methyl-1H-pyrazole
CID 173176811
1-[4-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 124947578

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole?
The IUPAC name of 4-methyl-5-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole (CID 95841783) is 4-methyl-5-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole.
What is the SMILES notation for 4-methyl-5-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole?
The canonical SMILES for 4-methyl-5-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole is Cc1cn[nH]c1[C@H]1CCN(C2CCOCC2)C1.
What is the InChIKey of 4-methyl-5-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole?
The InChIKey is IOFDCWMWQATEOA-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O/c1-10-8-14-15-13(10)11-2-5-16(9-11)12-3-6-17-7-4-12/h8,11-12H,2-7,9H2,1H3,(H,14,15)/t11-/m0/s1.
What are the key properties of 4-methyl-5-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole?
4-methyl-5-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole has a molecular weight of 235.33 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole is sourced from PubChem (CID 95841783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).